Simulation of Pressure Induced Phase Transition and Modulated Structures of Quartz

Abstract

In the vicinity of α ↔ β transition in quartz there exists an incommensurate phase. We perform numerical calculations to obtain the phase diagram of quartz and estimate the period of modulation. The results show that modulation phase with a short period is preferable in contrast to the currently accepted interpretation of incommensurate phase in quartz.

Long-period states of a crystal finite-size-particle system

“…Reciprocal rotation of tetrahedrons plays an important role in the α-β-phase transition via the incommensurate phase and formation of acoustic properties in quartz in the vicinity of this transition [17][18][19][20]. In the course of analyzing the results obtained on quartz [25][26][27][28][29][30][31][32][33][34] an assumption was made concerning the existence of a relationship between the major effects and the rotational degrees of freedom [35,36].…”